2-(hydroxymethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C10H12O3 — CID 11789808

IUPAC2-(hydroxymethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CO)=C(C)C1=O
InChIInChI=1S/C10H12O3/c1-5-6(2)10(13)8(4-11)7(3)9(5)12/h11H,4H2,1-3H3
InChIKeySCLIGIGPTTZMGF-UHFFFAOYSA-N
MW180.20 g/mol
LogP0.78
Rot. Bonds1

About 2-(hydroxymethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-(hydroxymethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 11789808) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(hydroxymethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID11789808
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name2-(hydroxymethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CO)=C(C)C1=O
InChIInChI=1S/C10H12O3/c1-5-6(2)10(13)8(4-11)7(3)9(5)12/h11H,4H2,1-3H3
InChIKeySCLIGIGPTTZMGF-UHFFFAOYSA-N
XLogP0.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(hydroxymethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 11789808) is 2-(hydroxymethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(hydroxymethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(hydroxymethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CO)=C(C)C1=O.
What is the InChIKey of 2-(hydroxymethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is SCLIGIGPTTZMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-5-6(2)10(13)8(4-11)7(3)9(5)12/h11H,4H2,1-3H3.
What are the key properties of 2-(hydroxymethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-(hydroxymethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 180.20 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11789808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).